Details of the Drug

General Information of Drug (ID: DM1I6AY)

Drug Name

PMID18334293C15b

Synonyms

Scios-15b; GTPL8157; BDBM50374977

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

365.9

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C20H20ClN5
IUPAC Name: N-(3-chlorophenyl)-4-(3-piperazin-1-ylphenyl)pyrimidin-2-amine
Canonical SMILES: C1CN(CCN1)C2=CC=CC(=C2)C3=NC(=NC=C3)NC4=CC(=CC=C4)Cl
InChI: InChI=1S/C20H20ClN5/c21-16-4-2-5-17(14-16)24-20-23-8-7-19(25-20)15-3-1-6-18(13-15)26-11-9-22-10-12-26/h1-8,13-14,22H,9-12H2,(H,23,24,25)
InChIKey: UGXVRWRXHWTSCU-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
CaM-kinase II (CAMK2)	TTFYL58	KCC2A_HUMAN ; KCC2B_HUMAN ; KCC2D_HUMAN ; KCC2G_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
CaM-kinase II (CAMK2)	DTT	CAMK2A; CAMK2B; CAMK2D; CAMK2G	1.34E-02	-0.33	-0.93

Molecular Expression Atlas (MEA)

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References

1	Pyrimidine-based inhibitors of CaMKIIdelta. Bioorg Med Chem Lett. 2008 Apr 1;18(7):2404-8.